4-[[3-(1-tert-butyl-2-methylcyclobutanecarbonyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid

C20H35NO5 — CID 71063223

IUPAC4-[[3-(1-tert-butyl-2-methylcyclobutanecarbonyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCC1(C(=O)OCC(O)CNC1CCC(C(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C20H35NO5/c1-13-9-10-20(13,19(2,3)4)18(25)26-12-16(22)11-21-15-7-5-14(6-8-15)17(23)24/h13-16,21-22H,5-12H2,1-4H3,(H,23,24)
InChIKeyAERKKAXDDRYRFB-UHFFFAOYSA-N
MW369.50 g/mol
LogP2.59
Rot. Bonds7

About 4-[[3-(1-tert-butyl-2-methylcyclobutanecarbonyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid

4-[[3-(1-tert-butyl-2-methylcyclobutanecarbonyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 71063223) has the molecular formula C20H35NO5 and a molecular weight of 369.50 g/mol. Its IUPAC name is 4-[[3-(1-tert-butyl-2-methylcyclobutanecarbonyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(1-tert-butyl-2-methylcyclobutanecarbonyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
PubChem CID71063223
Molecular FormulaC20H35NO5
Molecular Weight369.50 g/mol
Exact Mass369.25
IUPAC Name4-[[3-(1-tert-butyl-2-methylcyclobutanecarbonyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCC1(C(=O)OCC(O)CNC1CCC(C(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C20H35NO5/c1-13-9-10-20(13,19(2,3)4)18(25)26-12-16(22)11-21-15-7-5-14(6-8-15)17(23)24/h13-16,21-22H,5-12H2,1-4H3,(H,23,24)
InChIKeyAERKKAXDDRYRFB-UHFFFAOYSA-N
XLogP2.59
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-tert-butyl-2-methylcyclobutanecarbonyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(1-tert-butyl-2-methylcyclobutanecarbonyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (CID 71063223) is 4-[[3-(1-tert-butyl-2-methylcyclobutanecarbonyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(1-tert-butyl-2-methylcyclobutanecarbonyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(1-tert-butyl-2-methylcyclobutanecarbonyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is CC1CCC1(C(=O)OCC(O)CNC1CCC(C(=O)O)CC1)C(C)(C)C.
What is the InChIKey of 4-[[3-(1-tert-butyl-2-methylcyclobutanecarbonyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is AERKKAXDDRYRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO5/c1-13-9-10-20(13,19(2,3)4)18(25)26-12-16(22)11-21-15-7-5-14(6-8-15)17(23)24/h13-16,21-22H,5-12H2,1-4H3,(H,23,24).
What are the key properties of 4-[[3-(1-tert-butyl-2-methylcyclobutanecarbonyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
4-[[3-(1-tert-butyl-2-methylcyclobutanecarbonyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 369.50 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-tert-butyl-2-methylcyclobutanecarbonyl)oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71063223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).